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. 2024 Aug 3;16(8):1038. doi: 10.3390/pharmaceutics16081038

Table 1.

The estimated energy binding for the betanin compound versus the Bcl2 receptor.

Energy Components (kcal/mol)
Protein Complex ΔEvdW ΔEelec ΔGgas ΔGsolv ΔGbind
Betanin-Bcl2 −42.42 ± 0.36 −152.86 ± 1.63 −195.28 ± 1.61 154.34 ± 1.37 −40.94 ± 0.42

∆EvdW = van der Waals energy; ∆Eele = electrostatic energy; ΔGgas = the change in the Gibbs free energy of the gas; ∆Gsolv = solvation free energy; ∆Gbind = calculated total binding free energy.